6-[(3R)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one

C27H34F2N6O — CID 138374442

IUPAC6-[(3R)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
SMILESCc1cc(C2NNC3CC4NC(=O)N([C@@H]5CCCN(Cc6cc(F)cc(F)c6)C5)CC4CC32)ccn1
InChIInChI=1S/C27H34F2N6O/c1-16-7-18(4-5-30-16)26-23-10-19-14-35(27(36)31-24(19)12-25(23)32-33-26)22-3-2-6-34(15-22)13-17-8-20(28)11-21(29)9-17/h4-5,7-9,11,19,22-26,32-33H,2-3,6,10,12-15H2,1H3,(H,31,36)/t19?,22-,23?,24?,25?,26?/m1/s1
InChIKeyVXOCFBXROYKXCY-BLBRZABLSA-N
MW496.61 g/mol
LogP3.27
Rot. Bonds4

About 6-[(3R)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one

6-[(3R)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one (PubChem CID 138374442) has the molecular formula C27H34F2N6O and a molecular weight of 496.61 g/mol. Its IUPAC name is 6-[(3R)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one.

Molecular Properties

Compound Name6-[(3R)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
PubChem CID138374442
Molecular FormulaC27H34F2N6O
Molecular Weight496.61 g/mol
Exact Mass496.28
IUPAC Name6-[(3R)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
SMILESCc1cc(C2NNC3CC4NC(=O)N([C@@H]5CCCN(Cc6cc(F)cc(F)c6)C5)CC4CC32)ccn1
InChIInChI=1S/C27H34F2N6O/c1-16-7-18(4-5-30-16)26-23-10-19-14-35(27(36)31-24(19)12-25(23)32-33-26)22-3-2-6-34(15-22)13-17-8-20(28)11-21(29)9-17/h4-5,7-9,11,19,22-26,32-33H,2-3,6,10,12-15H2,1H3,(H,31,36)/t19?,22-,23?,24?,25?,26?/m1/s1
InChIKeyVXOCFBXROYKXCY-BLBRZABLSA-N
XLogP3.27
TPSA72.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[(3R)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one with MolForge

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Related Compounds

6-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
CID 138374431
6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methoxy-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
CID 138374496
6-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
CID 138374488
6-[1-(4-fluorophenyl)cyclopropyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
CID 138374334
2-[4-[[3-(2-methyl-4-pyridinyl)-7-oxo-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-6-yl]methyl]phenyl]acetonitrile
CID 138374365
4-[[3-(2-methyl-4-pyridinyl)-7-oxo-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-6-yl]methyl]benzonitrile
CID 138374353
6-[1-(4-fluorophenyl)propan-2-yl]-3-(2-methyl-4-pyridinyl)-1,2,3,3a,4,4a,5,6,8,8a,9,9a-dodecahydropyrazolo[4,3-g]quinolin-7-one
CID 138374372
N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970718
6-benzyl-3-(2,6-dimethyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
CID 138374478
6-[(2,4-difluorophenyl)methyl]-3-pyridazin-4-yl-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
CID 138374404
6-[(4-fluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
CID 138374371
6-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
CID 138374394

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one?
The IUPAC name of 6-[(3R)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one (CID 138374442) is 6-[(3R)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one.
What is the SMILES notation for 6-[(3R)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one?
The canonical SMILES for 6-[(3R)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one is Cc1cc(C2NNC3CC4NC(=O)N([C@@H]5CCCN(Cc6cc(F)cc(F)c6)C5)CC4CC32)ccn1.
What is the InChIKey of 6-[(3R)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one?
The InChIKey is VXOCFBXROYKXCY-BLBRZABLSA-N. The full InChI is InChI=1S/C27H34F2N6O/c1-16-7-18(4-5-30-16)26-23-10-19-14-35(27(36)31-24(19)12-25(23)32-33-26)22-3-2-6-34(15-22)13-17-8-20(28)11-21(29)9-17/h4-5,7-9,11,19,22-26,32-33H,2-3,6,10,12-15H2,1H3,(H,31,36)/t19?,22-,23?,24?,25?,26?/m1/s1.
What are the key properties of 6-[(3R)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one?
6-[(3R)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one has a molecular weight of 496.61 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one is sourced from PubChem (CID 138374442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).